A new metal telluride Ba₃Ag₃InTe₆ was synthesized by a solid-state reaction at 650 °C. Crystal data: Orthorhombic, Cmc2₁, a = 4.5669(3) Å, b = 27.9366(16) Å, c = 13.3819(8) Å, V = 1707.3(2) ų, and Z = 4. This compound adopts a new two-dimensional structure constructed by AgTe₄ and InTe₄ tetrahedra and Ba²⁺ cations. The edge-sharing AgTe₄ tetrahedra form a puckered layer of [Ag₃Te₄]⁵⁻ and the corner-sharing InTe₄ tetrahedra form a zig-zag chain of [InTe₂]⁻ that dangles from both edges of the layer. The band gap determined by UV-vis-NIR absorption spectra is estimated to be around 0.48 eV. This compound is a p-type semiconductor with high Seebeck coefficients of 325–334 μV K⁻¹ in an entire temperature range of 320–400 K. The electrical conductivity of 9.4 S cm⁻¹ and the thermal conductivity of 0.35 W mK⁻¹ give a ZT value of 0.11 at 400 K. The electronic band structure reveals a direct band gap at the Γ point of the face centered primitive Brillouin zone. The density of states (DOS) analysis shows that the p-type hole transport is mostly achieved through the layer consisting of AgTe₄ tetrahedra.

中文翻译：

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新型金属碲化物Ba ₃ Ag ₃ InTe _6的合成，晶体结构和热电性能

通过在650℃下的固相反应合成了新的金属碲化物Ba ₃ Ag ₃ InTe ₆。晶体数据：斜方晶系，CMC 2 ₁，一= 4.5669（3）埃，b = 27.9366（16）A，C ^ = 13.3819（8）A，V = 1707.3（2）埃³，与ž = 4。该化合物采用由AgTe ₄和InTe ₄四面体与Ba ²⁺阳离子构成的新的二维结构。边缘共享的AgTe ₄四面体形成了[Ag ₃ Te ₄ ] ⁵⁻的褶皱层与拐角共享的InTe ₄四面体形成[InTe ₂ ] ^-的锯齿形链，该链从层的两个边缘上悬垂下来。由UV-vis-NIR吸收光谱确定的带隙估计约为0.48 eV。这种化合物是p型半导体与325-334μV的K高的Seebeck系数^-1在整个温度范围内320-400 K. 9.4小号厘米的电导率的^-1和0.35 w ^ mK的热导率^-1给出一个ZT在400 K时，其值为0.11。电子带结构揭示了在以面为中心的原始布里渊区的Γ点处的直接带隙。态密度（DOS）分析表明，p型空穴传输主要是通过由AgTe ₄四面体组成的层实现的。